logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06015129

 MMsINC code: MMs03489553
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCOc1c2)Cc1cccnc1)NCC(C)C
InChI:   InChI=1/C22H24N4O3S/c1-14(2)9-24-22(30)26(11-15-4-3-5-23-10-15)12-17-6-16-7-19-20(29-13-28-19)8-18(16)25-21(17)27/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,30)(H,25,27)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.45328  SlogP: 4.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734595  Sterimol/B1: 2.11704  Sterimol/B2: 3.33404  Sterimol/B3: 6.16591
  Sterimol/B4: 9.85372  Sterimol/L: 17.5226 
 
 Surface and Volume Properties
  Accessible surface: 670.911  Positive charged surface: 437.717  Negative charged surface: 228.571  Volume: 394.75
  Hydrophobic surface: 437.245  Hydrophilic surface: 233.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.